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COMGENEX-ZINC06704900

 MMsINC code: MMs01189132
Type: Ionized
Formula: C27H36N3O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C27H35N3O2/c1-3-30-20-25(23-7-4-5-8-26(23)30)24(22-11-9-21(2)10-12-22)19-27(31)28-13-6-14-29-15-17-32-18-16-29/h4-5,7-12,20,24H,3,6,13-19H2,1-2H3,(H,28,31)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.604 g/mol  logS: -4.46865  SlogP: 3.17942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796838  Sterimol/B1: 2.03685  Sterimol/B2: 2.77467  Sterimol/B3: 6.80889
  Sterimol/B4: 11.6902  Sterimol/L: 20.4365 
 
 Surface and Volume Properties
  Accessible surface: 786.707  Positive charged surface: 581.088  Negative charged surface: 202.06  Volume: 462.125
  Hydrophobic surface: 684.223  Hydrophilic surface: 102.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01189131
COMGENEX-ZINC06704900